(2E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 306234
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c1(c2c(c(cc1)C(=O)/C=C/c1ccc(cc1)O)OC(CC2)(C)C)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1OC(C)(C)CC2)O
• InChI: InChI=1S/C20H20O4/c1-20(2)12-11-16-18(23)10-8-15(19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+
• InChIKey: SEDVPKQZRCGYNR-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: Isodorsmanin A

Database IDs

• CAS Number: 118266-99-2

CALCULATED PROPERTIES

• Acid pKa: 8.193547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.306259
• LogD (pH = 7.4): 4.241603
• Log P: 4.3071322
• Molar Refractivity: 94.2696 cm^3
• Polarizability: 35.615356 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder